# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.676200 1.669734 0.000000 11.045815 1.305160 35.975667 2 2.892064 1.669734 0.000000 11.020159 1.305161 36.282451 3 5.784136 1.669734 0.000000 11.011802 1.305158 36.182899 4 10.122236 4.174342 0.000000 11.049757 1.305156 36.075897 5 4.338100 4.174342 0.000000 11.000528 1.305158 36.471398 6 7.230172 4.174342 0.000000 11.004107 1.305155 36.334598 7 11.568268 6.678943 0.000000 11.043423 1.305158 36.006820 8 5.784132 6.678943 0.000000 11.017091 1.305160 36.027814 9 8.676204 6.678943 0.000000 11.005411 1.305156 35.894400 10 0.000000 0.000000 2.361358 10.933507 1.280316 16.854155 11 2.892064 0.000000 2.361358 11.000233 1.280315 17.216472 12 5.784136 0.000000 2.361358 10.945040 1.280318 16.921201 13 1.446032 2.504601 2.361358 10.939802 1.280315 16.885985 14 4.338096 2.504601 2.361358 11.017184 1.280314 17.308575 15 7.230168 2.504601 2.361358 10.986604 1.280316 17.141300 16 2.892068 5.009209 2.361358 10.986673 1.280318 17.149426 17 5.784132 5.009209 2.361358 11.009187 1.280316 17.255751 18 8.676204 5.009209 2.361358 10.958322 1.280319 17.000436 19 1.447784 0.835167 4.735155 11.011382 1.288995 17.234757 20 4.333319 0.841201 4.736013 11.004562 1.287773 17.170420 21 7.220512 0.845822 4.739380 11.002132 1.289029 17.194123 22 2.896814 3.351197 4.735070 11.011656 1.293941 17.223921 23 5.779824 3.344773 4.733954 11.006818 1.286137 17.199541 24 8.667784 3.344803 4.735520 10.996283 1.285076 17.136559 25 4.335927 5.842551 4.734705 10.992859 1.285952 17.114888 26 7.227088 5.851973 4.734019 11.006998 1.287626 17.180579 27 10.120054 5.848877 4.742640 11.000796 1.286914 17.163648 28 8.670357 1.676384 7.080966 10.978277 1.285737 17.131141 29 2.892593 1.689435 7.099859 10.985082 1.290604 17.163648 30 5.762572 1.692027 7.129240 10.988035 1.286452 17.217149 31 10.121056 4.180173 7.089673 10.987801 1.300204 17.196155 32 4.343757 4.183825 7.141249 10.987898 1.305682 17.191414 33 7.217787 4.188596 7.111569 10.984579 1.290357 17.206991 34 11.564633 6.691611 7.092139 10.976770 1.299826 17.165003 35 5.777369 6.679446 7.106550 10.986559 1.295944 17.170420 36 8.667697 6.693152 7.104449 10.974313 1.287205 17.120306 37 8.659897 0.024480 9.490620 11.033973 1.316691 33.685962 38 2.889591 0.019190 9.468038 11.013205 1.303298 27.236727 39 5.784631 0.000796 9.497782 11.024605 1.303570 33.424552 40 10.088516 2.517389 9.478803 11.026510 1.299502 30.069568 41 4.327042 2.505052 9.529951 10.903479 1.046231 18.433449 42 7.243260 2.497583 9.478074 11.014838 1.293192 29.265022 43 11.547640 5.041706 9.480519 11.012475 1.290656 29.680840 44 5.790496 5.044231 9.520557 10.892605 1.014781 18.426677 45 8.704016 5.023147 9.479039 11.021991 1.309930 29.099102 46 6.223070 4.970588 11.595619 2.976996 0.236879 14.989749 47 4.019050 2.610869 11.623884 3.062653 0.264241 15.647336 48 6.491437 4.874404 12.713828 7.127758 0.684764 51.627067 49 3.836173 2.730188 12.756590 7.026435 0.693603 51.732715 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0050 VACUUM VOLUME: 226.5698 NUMBER OF ELECTRONS: 515.0000